Header list of 1jdk.pdb file
Complete list - 23 20 Bytes
HEADER VIRAL PROTEIN 14-JUN-01 1JDK TITLE SOLUTION STRUCTURE OF LACTAM ANALOGUE (EDAP) OF HIV GP41 600-612 LOOP. COMPND MOL_ID: 1; COMPND 2 MOLECULE: ACETYL GROUP; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PARENT PEPTIDE IWGCSGKLICTTA OCCURS NATURALLY IN SOURCE 4 HIV GP41 GLYCOPROTEIN KEYWDS CYCLIC PEPTIDE, PEPTIDOMIMETICS, HIV, GP41, LACTAM BOND, VIRAL KEYWDS 2 PROTEIN EXPDTA SOLUTION NMR NUMMDL 25 AUTHOR A.PHAN CHAN DU,D.LIMAL,V.SEMETEY,H.DALI,M.JOLIVET,C.DESGRANGES, AUTHOR 2 M.T.CUNG,J.P.BRIAND,M.C.PETIT,S.MULLER REVDAT 3 23-FEB-22 1JDK 1 REMARK LINK REVDAT 2 24-FEB-09 1JDK 1 VERSN REVDAT 1 01-JUL-03 1JDK 0 JRNL AUTH A.P.DU,D.LIMAL,V.SEMETEY,H.DALI,M.JOLIVET,C.DESGRANGES, JRNL AUTH 2 M.T.CUNG,J.P.BRIAND,M.C.PETIT,S.MULLER JRNL TITL STRUCTURAL AND IMMUNOLOGICAL CHARACTERISATION OF JRNL TITL 2 HETEROCLITIC PEPTIDE ANALOGUES CORRESPONDING TO THE 600-612 JRNL TITL 3 REGION OF THE HIV ENVELOPE GP41 GLYCOPROTEIN. JRNL REF J.MOL.BIOL. V. 323 503 2002 JRNL REFN ISSN 0022-2836 JRNL PMID 12381305 JRNL DOI 10.1016/S0022-2836(02)00701-5 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XWINNMR 2.6, DYANA 1.5, DISCOVER 3 REMARK 3 AUTHORS : BRUKER GMBH (XWINNMR), GUENTERT P., MUMENTHALER C. REMARK 3 AND WUETHRICH K. (1997) J.MOL.BIOL., 273,283-298 REMARK 3 (DYANA), MSI, SAN DIEGO (DISCOVER) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: 50 INITIAL RANDOM STRUCUTRE WERE REMARK 3 GENERATED USING DYANA SOFTWARE, FOLLOWED BY 500 STEPS ENERGY REMARK 3 MINIMIZATION. THEN USING DISCOVER 3 35 PS MD IN VACUO AT 300K, REMARK 3 200 STEPS ENERGY MINIMIZATION UNDER NMR RESTRAINTS AND 750 STEPS REMARK 3 CONJUGATE GRADIENT EM. REMARK 4 REMARK 4 1JDK COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-JUN-01. REMARK 100 THE DEPOSITION ID IS D_1000013654. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : ATMOSPHERIC ATM REMARK 210 SAMPLE CONTENTS : 3MMPEPTIDE IN 500UL SOLVENT REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 400 MHZ; 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.6, XEASY 1.2 REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS, ENERGY REMARK 210 MINIMIZATION, MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 25 REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: TYPICAL 2D HO;ONUCLEAR TECHNIQUES WERE APPLIED. DIFFERENT REMARK 210 NOESY EXPERIMENT WITH DIFFERENT MIXING TIMES (FROM 80MS TO 800MS) REMARK 210 WERE RECORDED IN ORDER TO DETERMINE THE BEST CONDITIONS WITHOUT REMARK 210 SPIN DIFFUSION. REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME; REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 470 MODELS 1-25 REMARK 470 RES CSSEQI ATOMS REMARK 470 GLU A 5 OE2 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 CD GLU A 5 ND DAB A 11 1.34 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 1 ALA A 14 C ALA A 14 OXT 0.143 REMARK 500 2 ALA A 14 C ALA A 14 OXT 0.146 REMARK 500 3 ALA A 14 C ALA A 14 OXT 0.144 REMARK 500 4 ALA A 14 C ALA A 14 OXT 0.141 REMARK 500 5 ALA A 14 C ALA A 14 OXT 0.144 REMARK 500 6 ALA A 14 C ALA A 14 OXT 0.146 REMARK 500 7 ALA A 14 C ALA A 14 OXT 0.145 REMARK 500 8 ALA A 14 C ALA A 14 OXT 0.141 REMARK 500 9 ALA A 14 C ALA A 14 OXT 0.144 REMARK 500 10 ALA A 14 C ALA A 14 OXT 0.142 REMARK 500 11 ALA A 14 C ALA A 14 OXT 0.141 REMARK 500 12 ALA A 14 C ALA A 14 OXT 0.144 REMARK 500 13 ALA A 14 C ALA A 14 OXT 0.145 REMARK 500 14 ALA A 14 C ALA A 14 OXT 0.142 REMARK 500 15 ALA A 14 C ALA A 14 OXT 0.147 REMARK 500 16 ALA A 14 C ALA A 14 OXT 0.144 REMARK 500 17 ALA A 14 C ALA A 14 OXT 0.144 REMARK 500 18 ALA A 14 C ALA A 14 OXT 0.143 REMARK 500 19 ALA A 14 C ALA A 14 OXT 0.141 REMARK 500 20 ALA A 14 C ALA A 14 OXT 0.146 REMARK 500 21 ALA A 14 C ALA A 14 OXT 0.141 REMARK 500 22 ALA A 14 C ALA A 14 OXT 0.145 REMARK 500 23 ALA A 14 C ALA A 14 OXT 0.144 REMARK 500 24 ALA A 14 C ALA A 14 OXT 0.144 REMARK 500 25 ALA A 14 C ALA A 14 OXT 0.145 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 1 SER A 6 -109.87 -136.00 REMARK 500 1 LEU A 9 -71.50 -147.49 REMARK 500 2 THR A 12 115.63 -163.52 REMARK 500 3 LYS A 8 -58.66 -153.29 REMARK 500 3 LEU A 9 -72.09 -69.47 REMARK 500 3 DAB A 11 101.45 -169.43 REMARK 500 4 THR A 12 -88.23 -124.75 REMARK 500 5 SER A 6 -115.97 -138.44 REMARK 500 5 LYS A 8 -83.52 -129.15 REMARK 500 5 LEU A 9 -71.49 -97.36 REMARK 500 5 THR A 12 -92.05 -80.67 REMARK 500 6 LEU A 9 -58.92 -140.15 REMARK 500 7 SER A 6 -116.74 -86.19 REMARK 500 7 LYS A 8 -163.60 -110.64 REMARK 500 8 LYS A 8 -68.88 -91.36 REMARK 500 8 LEU A 9 -66.08 -145.99 REMARK 500 9 LEU A 9 -83.99 -121.78 REMARK 500 9 THR A 12 -72.17 -141.39 REMARK 500 10 GLU A 5 -33.89 -133.74 REMARK 500 11 SER A 6 -138.21 -150.06 REMARK 500 11 LYS A 8 -68.29 -143.84 REMARK 500 11 LEU A 9 -71.43 -115.39 REMARK 500 12 LEU A 9 -59.84 -149.58 REMARK 500 13 LYS A 8 -70.81 -97.71 REMARK 500 13 LEU A 9 -68.59 -141.67 REMARK 500 14 SER A 6 -126.32 -136.69 REMARK 500 15 THR A 12 -74.52 -124.53 REMARK 500 15 THR A 13 -61.55 -133.25 REMARK 500 16 SER A 6 -129.05 -127.02 REMARK 500 16 LYS A 8 -76.64 -143.90 REMARK 500 16 LEU A 9 -80.07 -125.89 REMARK 500 17 LEU A 9 -75.96 -78.29 REMARK 500 18 THR A 13 -63.36 -91.37 REMARK 500 19 GLU A 5 59.52 -103.90 REMARK 500 19 SER A 6 -97.02 -179.10 REMARK 500 19 LYS A 8 -57.97 -147.83 REMARK 500 19 LEU A 9 -72.89 -128.55 REMARK 500 20 LEU A 9 -98.22 -126.47 REMARK 500 20 THR A 12 -72.63 -126.17 REMARK 500 21 LYS A 8 -80.91 -98.46 REMARK 500 21 LEU A 9 -72.63 -118.64 REMARK 500 22 GLU A 5 72.31 -118.51 REMARK 500 22 SER A 6 87.65 -163.14 REMARK 500 23 SER A 6 -121.47 -141.23 REMARK 500 25 SER A 6 -113.01 -130.29 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1IM7 RELATED DB: PDB REMARK 900 1IM7 CONTAINS THE PARENT PEPTIDE ACIWGCSGKLICTTA. REMARK 900 RELATED ID: 1J8N RELATED DB: PDB REMARK 900 1J8N CONTAINS A BETA3-SER CONTAINING ANALOGUE PEPTIDE (HSER) REMARK 900 RELATED ID: 1J8Z RELATED DB: PDB REMARK 900 1J8Z CONTAINS A BETA3-CYS CONTAINING ANALOGUE PEPTIDE (HCYS) REMARK 900 RELATED ID: 1J9V RELATED DB: PDB REMARK 900 1J9V CONTAINS THE LACTAM ANALOGUE DABD REMARK 900 RELATED ID: 1JAR RELATED DB: PDB REMARK 900 1JAR CONTAINS THE LACTAM ANALOGUE PEPTIDE DDAB REMARK 900 RELATED ID: 1JC8 RELATED DB: PDB REMARK 900 1JC8 CONTAINS THE LACTAM ANALOGUE PEPTIDE DDAP REMARK 900 RELATED ID: 1JAA RELATED DB: PDB REMARK 900 1JAA CONTAINS THE LACTAM ANALOGUE PEPTIDE DAPE REMARK 900 RELATED ID: 1JCP RELATED DB: PDB REMARK 900 1JCP CONTAINS THE LACTAM ANALOGUE PEPTIDE EDAP REMARK 900 RELATED ID: 1JD8 RELATED DB: PDB REMARK 900 1JD8 CONTAINS THE LACTAM ANALOGUE PEPTIDE DAPD DBREF 1JDK A 1 14 PDB 1JDK 1JDK 1 14 SEQRES 1 A 14 ACE ILE TRP GLY GLU SER GLY LYS LEU ILE DAB THR THR SEQRES 2 A 14 ALA MODRES 1JDK DAB A 11 ALA 2,4-DIAMINOBUTYRIC ACID HET ACE A 1 6 HET DAB A 11 14 HETNAM ACE ACETYL GROUP HETNAM DAB 2,4-DIAMINOBUTYRIC ACID FORMUL 1 ACE C2 H4 O FORMUL 1 DAB C4 H10 N2 O2 LINK C ACE A 1 N ILE A 2 1555 1555 1.34 LINK C ILE A 10 N DAB A 11 1555 1555 1.35 LINK C DAB A 11 N THR A 12 1555 1555 1.36 CRYST1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 MODEL 1
Complete list - 23 20 Bytes